GENERAL INFO

Title: 000228102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1099.18318458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2469 -0.9334 2.0308 6.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1506 -126.7502 -122.2135 12.2815 9.7179 4.5416

JOB |

Energies

Energy Value Units
SCF Done: -1099.18318201 Eh
Zero-point correction 0.234671 Eh
Thermal correction to Energy 0.255263 Eh
Thermal correction to Enthalpy 0.256207 Eh
Thermal correction to Gibbs Free Energy 0.183272 Eh
Sum of electronic and zero-point Energies -1098.948511 Eh
Sum of electronic and thermal Energies -1098.927919 Eh
Sum of electronic and thermal Enthalpies -1098.926975 Eh
Sum of electronic and thermal Free Energies -1098.999910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2191 -0.8893 2.1332 6.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7975 -127.0381 -122.3123 12.3158 9.3949 3.9676

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